tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid

C56H106N4O14 — CID 159933078

IUPACtert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid
SMILESC=CC(=O)NCCCOC(C)CC(CC)C(=O)O.C=CC(=O)NCCCOC(C)CC(CC)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=COCCCN.CCC(CC(C)OCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4.C14H29NO3.C13H23NO4.C7H12O2.C5H11NO/c1-7-14(16(20)22-17(4,5)6)12-13(3)21-11-9-10-18-15(19)8-2;1-6-12(13(16)18-14(3,4)5)10-11(2)17-9-7-8-15;1-4-11(13(16)17)9-10(3)18-8-6-7-14-12(15)5-2;1-5-6(8)9-7(2,3)4;1-2-7-5-3-4-6/h8,13-14H,2,7,9-12H2,1,3-6H3,(H,18,19);11-12H,6-10,15H2,1-5H3;5,10-11H,2,4,6-9H2,1,3H3,(H,14,15)(H,16,17);5H,1H2,2-4H3;2H,1,3-6H2
InChIKeyNZWVQBYKKADDPY-UHFFFAOYSA-N
MW1059.48 g/mol
LogP8.93
Rot. Bonds33

About tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid

tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid (PubChem CID 159933078) has the molecular formula C56H106N4O14 and a molecular weight of 1059.48 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid
PubChem CID159933078
Molecular FormulaC56H106N4O14
Molecular Weight1059.48 g/mol
Exact Mass1058.77
IUPAC Nametert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid
SMILESC=CC(=O)NCCCOC(C)CC(CC)C(=O)O.C=CC(=O)NCCCOC(C)CC(CC)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=COCCCN.CCC(CC(C)OCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO4.C14H29NO3.C13H23NO4.C7H12O2.C5H11NO/c1-7-14(16(20)22-17(4,5)6)12-13(3)21-11-9-10-18-15(19)8-2;1-6-12(13(16)18-14(3,4)5)10-11(2)17-9-7-8-15;1-4-11(13(16)17)9-10(3)18-8-6-7-14-12(15)5-2;1-5-6(8)9-7(2,3)4;1-2-7-5-3-4-6/h8,13-14H,2,7,9-12H2,1,3-6H3,(H,18,19);11-12H,6-10,15H2,1-5H3;5,10-11H,2,4,6-9H2,1,3H3,(H,14,15)(H,16,17);5H,1H2,2-4H3;2H,1,3-6H2
InChIKeyNZWVQBYKKADDPY-UHFFFAOYSA-N
XLogP8.93
TPSA263.36 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.48
LogP ≤ 58.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid with MolForge

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Related Compounds

tert-butyl 4-(3-aminopropoxy)-2-methylhexanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;methane
CID 160954108
tert-butyl prop-2-enoate;2-ethyloctanoic acid
CID 174940595
(2R)-2-amino-N-(3-ethenoxypropyl)propanamide
CID 78973332
N-(3-aminopropyl)prop-2-enamide;chloromethane
CID 126509380
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
acetic acid;N-(3-aminopropyl)prop-2-enamide
CID 173132431
tert-butyl 2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoate;methane;2-methyl-4-[3-(2-methylprop-2-enoylamino)propoxy]hexanoic acid
CID 158578500
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-(3-ethenoxypropyl)-2-(ethylamino)-2-methylpropanamide
CID 62837032
2,2,2-trichloro-N-(3-ethenoxypropyl)acetamide
CID 87995485
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
3-chloro-N-(3-ethenoxypropyl)-2-methylpropanamide
CID 62726850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid?
The IUPAC name of tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid (CID 159933078) is tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid.
What is the SMILES notation for tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid?
The canonical SMILES for tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid is C=CC(=O)NCCCOC(C)CC(CC)C(=O)O.C=CC(=O)NCCCOC(C)CC(CC)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=COCCCN.CCC(CC(C)OCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid?
The InChIKey is NZWVQBYKKADDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4.C14H29NO3.C13H23NO4.C7H12O2.C5H11NO/c1-7-14(16(20)22-17(4,5)6)12-13(3)21-11-9-10-18-15(19)8-2;1-6-12(13(16)18-14(3,4)5)10-11(2)17-9-7-8-15;1-4-11(13(16)17)9-10(3)18-8-6-7-14-12(15)5-2;1-5-6(8)9-7(2,3)4;1-2-7-5-3-4-6/h8,13-14H,2,7,9-12H2,1,3-6H3,(H,18,19);11-12H,6-10,15H2,1-5H3;5,10-11H,2,4,6-9H2,1,3H3,(H,14,15)(H,16,17);5H,1H2,2-4H3;2H,1,3-6H2.
What are the key properties of tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid?
tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid has a molecular weight of 1059.48 g/mol, XLogP of 8.93, 33 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropoxy)-2-ethylpentanoate;tert-butyl 2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoate;tert-butyl prop-2-enoate;3-ethenoxypropan-1-amine;2-ethyl-4-[3-(prop-2-enoylamino)propoxy]pentanoic acid is sourced from PubChem (CID 159933078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).